2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine

C45H36N6O — CID 57021638

IUPAC2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine
SMILESCc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c(-c2ccccn2)c(C)n1
InChIInChI=1S/C45H36N6O/c1-32-29-42(43(33(2)47-32)41-25-15-16-28-46-41)52-31-34-26-27-39(35-17-7-3-8-18-35)40(30-34)44-48-50-51(49-44)45(36-19-9-4-10-20-36,37-21-11-5-12-22-37)38-23-13-6-14-24-38/h3-30H,31H2,1-2H3
InChIKeyFLAXQFKLGNHUCZ-UHFFFAOYSA-N
MW676.82 g/mol
LogP9.50
Rot. Bonds10

About 2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine

2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine (PubChem CID 57021638) has the molecular formula C45H36N6O and a molecular weight of 676.82 g/mol. Its IUPAC name is 2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine
PubChem CID57021638
Molecular FormulaC45H36N6O
Molecular Weight676.82 g/mol
Exact Mass676.30
IUPAC Name2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine
SMILESCc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c(-c2ccccn2)c(C)n1
InChIInChI=1S/C45H36N6O/c1-32-29-42(43(33(2)47-32)41-25-15-16-28-46-41)52-31-34-26-27-39(35-17-7-3-8-18-35)40(30-34)44-48-50-51(49-44)45(36-19-9-4-10-20-36,37-21-11-5-12-22-37)38-23-13-6-14-24-38/h3-30H,31H2,1-2H3
InChIKeyFLAXQFKLGNHUCZ-UHFFFAOYSA-N
XLogP9.50
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine?
The IUPAC name of 2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine (CID 57021638) is 2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine.
What is the SMILES notation for 2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine?
The canonical SMILES for 2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine is Cc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c(-c2ccccn2)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine?
The InChIKey is FLAXQFKLGNHUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N6O/c1-32-29-42(43(33(2)47-32)41-25-15-16-28-46-41)52-31-34-26-27-39(35-17-7-3-8-18-35)40(30-34)44-48-50-51(49-44)45(36-19-9-4-10-20-36,37-21-11-5-12-22-37)38-23-13-6-14-24-38/h3-30H,31H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine?
2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine has a molecular weight of 676.82 g/mol, XLogP of 9.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine is sourced from PubChem (CID 57021638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).